carbamic acid;perylene

C21H15NO2 — CID 22363514

IUPACcarbamic acid;perylene
SMILESNC(=O)O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.CH3NO2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2-1(3)4/h1-12H;2H2,(H,3,4)
InChIKeySPXXHUMCGNXBDD-UHFFFAOYSA-N
MW313.36 g/mol
LogP5.36
Rot. Bonds

About carbamic acid;perylene

carbamic acid;perylene (PubChem CID 22363514) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is carbamic acid;perylene.

Molecular Properties

Compound Namecarbamic acid;perylene
PubChem CID22363514
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Namecarbamic acid;perylene
SMILESNC(=O)O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C20H12.CH3NO2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2-1(3)4/h1-12H;2H2,(H,3,4)
InChIKeySPXXHUMCGNXBDD-UHFFFAOYSA-N
XLogP5.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.36
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

acetic acid;perylene
CID 175230474
carbamic acid;naphthalene
CID 162082147
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
perylene;phenol
CID 88796717
benzene-1,2-diol;perylene
CID 175494116
ethane-1,2-diol;perylene
CID 87614452
2-perylen-1-ylacetic acid
CID 161167078
carbamic acid;naphthalen-1-ylmethanol
CID 71402043
3-perylen-3-ylpropanamide
CID 149172575
perylene diisocyanate
CID 21242736
2-fluoro-2-perylen-3-ylacetic acid
CID 170943260
anthracene;carbamic acid
CID 175829051

Frequently Asked Questions

What is the IUPAC name of carbamic acid;perylene?
The IUPAC name of carbamic acid;perylene (CID 22363514) is carbamic acid;perylene.
What is the SMILES notation for carbamic acid;perylene?
The canonical SMILES for carbamic acid;perylene is NC(=O)O.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of carbamic acid;perylene?
The InChIKey is SPXXHUMCGNXBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12.CH3NO2/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2-1(3)4/h1-12H;2H2,(H,3,4).
What are the key properties of carbamic acid;perylene?
carbamic acid;perylene has a molecular weight of 313.36 g/mol, XLogP of 5.36, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbamic acid;perylene is sourced from PubChem (CID 22363514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).